REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3ln5_1_C DATA FIRST_RESID 1 DATA SEQUENCE HEEAVSVDRV L VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 1 H C 0.000 175.328 175.328 -0.000 0.000 0.993 1 H CA 0.000 56.048 56.048 -0.000 0.000 1.023 1 H CB 0.000 29.762 29.762 -0.000 0.000 1.292 2 E N 2.031 122.214 120.200 -0.029 0.000 2.392 2 E HA 0.025 4.375 4.350 -0.000 0.000 0.256 2 E C -0.029 176.676 176.600 0.175 0.000 1.145 2 E CA -0.386 56.043 56.400 0.049 0.000 0.929 2 E CB 1.293 30.971 29.700 -0.036 0.000 0.998 2 E HN 0.490 nan 8.360 nan 0.000 0.442 3 E N 0.269 120.528 120.200 0.098 0.000 2.360 3 E HA 0.162 4.512 4.350 -0.000 0.000 0.269 3 E C -1.020 175.624 176.600 0.073 0.000 1.022 3 E CA -0.407 56.044 56.400 0.085 0.000 0.887 3 E CB 0.729 30.457 29.700 0.047 0.000 0.990 3 E HN 0.485 nan 8.360 nan 0.000 0.426 4 A N 5.397 128.264 122.820 0.078 0.000 2.906 4 A HA 0.240 4.560 4.320 -0.000 0.000 0.289 4 A C 0.150 177.755 177.584 0.034 0.000 1.675 4 A CA -0.432 51.641 52.037 0.059 0.000 1.372 4 A CB -0.885 18.153 19.000 0.063 0.000 1.091 4 A HN 0.456 nan 8.150 nan 0.000 0.579 5 V N 0.921 120.851 119.914 0.026 0.000 2.997 5 V HA 0.881 5.001 4.120 -0.000 0.000 0.311 5 V C 0.281 176.383 176.094 0.013 0.000 1.066 5 V CA 0.112 62.422 62.300 0.017 0.000 1.039 5 V CB 1.328 33.160 31.823 0.014 0.000 1.081 5 V HN 1.005 nan 8.190 nan 0.000 0.467 6 S N 1.198 116.904 115.700 0.010 0.000 2.851 6 S HA 0.495 4.965 4.470 -0.000 0.000 0.317 6 S C 0.547 175.150 174.600 0.006 0.000 1.144 6 S CA 0.073 58.277 58.200 0.008 0.000 0.862 6 S CB 1.158 64.362 63.200 0.008 0.000 1.259 6 S HN 1.271 nan 8.310 nan 0.000 0.564 7 V N 1.854 121.770 119.914 0.004 0.000 3.141 7 V HA -0.057 4.063 4.120 -0.000 0.000 0.265 7 V C 1.648 177.744 176.094 0.003 0.000 1.126 7 V CA 2.196 64.498 62.300 0.003 0.000 1.141 7 V CB -1.309 30.516 31.823 0.003 0.000 0.743 7 V HN 0.923 nan 8.190 nan 0.000 0.492 8 D N 1.513 121.915 120.400 0.004 0.000 2.350 8 D HA -0.224 4.416 4.640 -0.000 0.000 0.216 8 D C 1.685 177.987 176.300 0.003 0.000 0.968 8 D CA 0.978 54.980 54.000 0.003 0.000 0.894 8 D CB -0.393 40.409 40.800 0.004 0.000 0.909 8 D HN 0.706 nan 8.370 nan 0.000 0.520 9 R N 0.315 120.817 120.500 0.004 0.000 2.633 9 R HA 0.367 4.707 4.340 -0.000 0.000 0.348 9 R C -0.001 176.301 176.300 0.003 0.000 1.100 9 R CA -0.592 55.510 56.100 0.004 0.000 1.068 9 R CB -0.043 30.260 30.300 0.005 0.000 1.351 9 R HN -0.021 nan 8.270 nan 0.000 0.575 10 V N 1.868 121.783 119.914 0.003 0.000 2.763 10 V HA 0.022 4.142 4.120 -0.000 0.000 0.306 10 V C 0.447 176.542 176.094 0.002 0.000 1.059 10 V CA -0.147 62.154 62.300 0.002 0.000 1.138 10 V CB 0.298 32.123 31.823 0.002 0.000 0.940 10 V HN 0.291 nan 8.190 nan 0.000 0.489 11 L N 0.000 121.224 121.223 0.002 0.000 0.000 11 L HA 0.000 4.340 4.340 -0.000 0.000 0.000 11 L CA 0.000 54.841 54.840 0.002 0.000 0.000 11 L CB 0.000 42.060 42.059 0.001 0.000 0.000 11 L HN 0.000 nan 8.230 nan 0.000 0.000